(4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate

C12H16BrNO4 — CID 28934534

IUPAC(4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate
SMILESCOc1cc(Br)c([C@H]([NH3+])CCC(=O)[O-])cc1OC
InChIInChI=1S/C12H16BrNO4/c1-17-10-5-7(8(13)6-11(10)18-2)9(14)3-4-12(15)16/h5-6,9H,3-4,14H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyVHADHOAZSMGBFH-SECBINFHSA-N
MW318.17 g/mol
LogP0.28
Rot. Bonds6

About (4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate

(4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate (PubChem CID 28934534) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is (4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate.

Molecular Properties

Compound Name(4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate
PubChem CID28934534
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Name(4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate
SMILESCOc1cc(Br)c([C@H]([NH3+])CCC(=O)[O-])cc1OC
InChIInChI=1S/C12H16BrNO4/c1-17-10-5-7(8(13)6-11(10)18-2)9(14)3-4-12(15)16/h5-6,9H,3-4,14H2,1-2H3,(H,15,16)/t9-/m1/s1
InChIKeyVHADHOAZSMGBFH-SECBINFHSA-N
XLogP0.28
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-azaniumyl-4-(3-bromo-4-methoxyphenyl)butanoate
CID 29011115
(5R)-5-azaniumyl-5-(3-bromo-4-methoxyphenyl)pentanoate
CID 29011113
3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanamide
CID 54935342
1-(2-bromo-4,5-dimethoxyphenyl)ethanol
CID 12605921
methyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)propanoate
CID 61149652
ethyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-chloroacetate
CID 62224558
(4R)-4-azaniumyl-4-(4-bromophenyl)butanoate
CID 28744428
2-(2-bromo-4,5-dimethoxyphenyl)-2-propoxyacetic acid
CID 83223781
methyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865302
1-bromo-2-(1-bromoethyl)-4,5-dimethoxybenzene
CID 61096538
N-[2,2-dibromo-1-(2-bromo-4,5-dimethoxyphenyl)-2-nitroethyl]acetamide
CID 45277833
(3S)-3-acetamido-3-(2-bromo-4,5-dimethoxyphenyl)propanoic acid
CID 78947500

Frequently Asked Questions

What is the IUPAC name of (4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate?
The IUPAC name of (4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate (CID 28934534) is (4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate.
What is the SMILES notation for (4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate?
The canonical SMILES for (4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate is COc1cc(Br)c([C@H]([NH3+])CCC(=O)[O-])cc1OC.
What is the InChIKey of (4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate?
The InChIKey is VHADHOAZSMGBFH-SECBINFHSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-17-10-5-7(8(13)6-11(10)18-2)9(14)3-4-12(15)16/h5-6,9H,3-4,14H2,1-2H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate?
(4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate has a molecular weight of 318.17 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-azaniumyl-4-(2-bromo-4,5-dimethoxyphenyl)butanoate is sourced from PubChem (CID 28934534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).